An investigating on the structures of Sc 2 Ge 6 − cluster and its CO adsorption by quantum chemical calculation

The structures of the Sc 2 Ge 6 − cluster and its CO adsorption have been computational investigated. The density functional theory and couple cluster calculation are used to gether with the genetic algorithm in determine the minimum structures. This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge‐Ge. The ground electronic state of the global minimum isomer is the 2 B 2 state in the C 2v symmetry. The most stable isomer of Sc 2 Ge 6 − has been used to study the CO adsorption. The calculated results indicate that the Sc 2 Ge 6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.